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A repository for the representation and manipulation of AIMS-type trajectories.

Project description

aimsprop

Description

A repository for the representation and manipulation of AIMS-type trajectories, particularly for use in computing time-dependent properties (bond lengths, angles, torsions, X-ray scattering, UED, photoelectron, UV-Vis, etc) in a semi-uniform manner.

Directories:

aimsprop - the Python AIMS trajectory/property code notes - notes used in implementing literature - key papers/book chapters used in implementing certain properties. examples - examples of use cases of property computations util - utility scripts for common ops like plotting absorption spectra, generating difference densities from Molden files, etc (no warrenty on these - the usual workflow is to copy these into your own project directories and modify until they work)

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